Introduction to Molecular Dynamics for Quantum Chemists – FTIR

Next up in the series of videos by our experts is Rosa, who will give an introduction to Molecular Dynamics for quantum chemists.

She will show how to use MD with electronic structure methods (DFTB) to calculate infrared spectra of molecules, including anharmonic effects. She will also show it’s the only way to simulate FTIR spectra of larger and more complex systems such as liquid water.

Join the premiere at 4pm Amsterdam time on Friday 11 September:
for a live Q&A.

We always welcome suggestions on future videos and demonstrations!

FTIR from MD

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Key concepts